REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2gey_1_D DATA FIRST_RESID 2 DATA SEQUENCE SMAERKALCL EMVAAWNRWD LSGIIKHWSP DIVHYSEDNE VSSADMVKLM DATA SEQUENCE EGGLKAFPDL QLEVKSIMAE EDRVALRITV TATHQGEFMG VQPTGQRVSW DATA SEQUENCE HLVEELRFVD GKVVEHWDVI NMRPLLVRLG KLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.554 174.600 -0.077 0.000 1.055 2 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 2 S CB 0.000 63.176 63.200 -0.041 0.000 0.593 3 M N 1.330 120.897 119.600 -0.054 0.000 2.108 3 M HA -0.086 4.395 4.480 0.002 0.000 0.261 3 M C 2.529 178.788 176.300 -0.069 0.000 1.066 3 M CA 2.373 57.639 55.300 -0.057 0.000 1.107 3 M CB -0.950 31.633 32.600 -0.028 0.000 1.356 3 M HN 0.912 nan 8.290 nan 0.000 0.406 4 A N 0.375 123.162 122.820 -0.056 0.000 1.908 4 A HA -0.198 4.123 4.320 0.002 0.000 0.218 4 A C 1.906 179.446 177.584 -0.074 0.000 1.181 4 A CA 1.937 53.943 52.037 -0.052 0.000 0.627 4 A CB -0.690 18.287 19.000 -0.038 0.000 0.818 4 A HN 0.551 nan 8.150 nan 0.000 0.445 5 E N -0.640 119.504 120.200 -0.093 0.000 2.072 5 E HA -0.146 4.205 4.350 0.002 0.000 0.191 5 E C 2.334 178.814 176.600 -0.200 0.000 0.985 5 E CA 1.019 57.348 56.400 -0.118 0.000 0.801 5 E CB -0.148 29.489 29.700 -0.105 0.000 0.750 5 E HN 0.526 nan 8.360 nan 0.000 0.452 6 R N 0.889 121.219 120.500 -0.284 0.000 2.092 6 R HA -0.061 4.280 4.340 0.002 0.000 0.231 6 R C 2.215 178.345 176.300 -0.284 0.000 1.119 6 R CA 0.968 56.755 56.100 -0.521 0.000 0.970 6 R CB -0.072 29.852 30.300 -0.627 0.000 0.864 6 R HN 0.046 nan 8.270 nan 0.000 0.440 7 K N 0.429 120.748 120.400 -0.136 0.000 2.057 7 K HA -0.101 4.220 4.320 0.002 0.000 0.207 7 K C 2.176 178.751 176.600 -0.041 0.000 1.049 7 K CA 1.398 57.656 56.287 -0.048 0.000 0.931 7 K CB -0.152 32.331 32.500 -0.028 0.000 0.714 7 K HN 0.135 nan 8.250 nan 0.000 0.440 8 A N 1.471 124.251 122.820 -0.066 0.000 1.902 8 A HA -0.148 4.174 4.320 0.002 0.000 0.217 8 A C 2.140 179.690 177.584 -0.056 0.000 1.181 8 A CA 1.287 53.294 52.037 -0.050 0.000 0.623 8 A CB -0.626 18.344 19.000 -0.051 0.000 0.818 8 A HN 0.160 nan 8.150 nan 0.000 0.443 9 L N -0.872 120.289 121.223 -0.104 0.000 2.046 9 L HA -0.247 4.095 4.340 0.002 0.000 0.208 9 L C 2.727 179.564 176.870 -0.055 0.000 1.077 9 L CA 1.334 56.096 54.840 -0.129 0.000 0.747 9 L CB -0.658 41.294 42.059 -0.179 0.000 0.896 9 L HN 0.491 nan 8.230 nan 0.000 0.432 10 C N -0.225 119.108 119.300 0.055 0.000 2.425 10 C HA -0.143 4.318 4.460 0.002 0.000 0.277 10 C C 2.700 177.750 174.990 0.101 0.000 1.280 10 C CA 0.466 59.572 59.018 0.148 0.000 1.744 10 C CB -0.827 27.029 27.740 0.195 0.000 1.989 10 C HN 0.439 nan 8.230 nan 0.000 0.491 11 L N 0.556 121.811 121.223 0.054 0.000 2.201 11 L HA -0.099 4.242 4.340 0.002 0.000 0.212 11 L C 2.655 179.550 176.870 0.042 0.000 1.105 11 L CA 1.084 55.953 54.840 0.047 0.000 0.775 11 L CB -0.662 41.410 42.059 0.023 0.000 0.913 11 L HN 0.342 nan 8.230 nan 0.000 0.440 12 E N -0.042 120.171 120.200 0.022 0.000 2.150 12 E HA -0.172 4.179 4.350 0.002 0.000 0.193 12 E C 2.222 178.861 176.600 0.067 0.000 0.985 12 E CA 1.187 57.606 56.400 0.031 0.000 0.814 12 E CB -0.129 29.583 29.700 0.021 0.000 0.752 12 E HN 0.535 nan 8.360 nan 0.000 0.466 13 M N 0.016 119.665 119.600 0.082 0.000 2.175 13 M HA -0.122 4.359 4.480 0.002 0.000 0.264 13 M C 2.355 178.780 176.300 0.209 0.000 1.063 13 M CA 0.884 56.275 55.300 0.150 0.000 1.119 13 M CB -0.130 32.598 32.600 0.212 0.000 1.377 13 M HN -0.069 nan 8.290 nan 0.000 0.415 14 V N 0.443 120.484 119.914 0.212 0.000 2.343 14 V HA -0.266 3.855 4.120 0.002 0.000 0.247 14 V C 2.625 178.806 176.094 0.145 0.000 1.051 14 V CA 2.039 64.473 62.300 0.224 0.000 1.036 14 V CB -1.229 30.671 31.823 0.129 0.000 0.654 14 V HN 0.524 nan 8.190 nan 0.000 0.451 15 A N -0.043 122.818 122.820 0.067 0.000 1.933 15 A HA -0.130 4.191 4.320 0.002 0.000 0.218 15 A C 2.429 179.994 177.584 -0.032 0.000 1.175 15 A CA 2.106 54.144 52.037 0.001 0.000 0.628 15 A CB -0.743 18.252 19.000 -0.008 0.000 0.814 15 A HN 0.578 nan 8.150 nan 0.000 0.444 16 A N -1.407 121.406 122.820 -0.011 0.000 1.877 16 A HA -0.171 4.150 4.320 0.002 0.000 0.216 16 A C 2.003 179.519 177.584 -0.113 0.000 1.186 16 A CA 1.343 53.328 52.037 -0.087 0.000 0.620 16 A CB -0.960 17.971 19.000 -0.115 0.000 0.822 16 A HN 0.748 nan 8.150 nan 0.000 0.443 17 W N 0.387 121.655 121.300 -0.055 0.000 2.338 17 W HA -0.174 4.486 4.660 0.000 0.000 0.304 17 W C 1.950 178.327 176.519 -0.237 0.000 1.212 17 W CA 1.223 58.537 57.345 -0.052 0.000 1.264 17 W CB -0.161 29.304 29.460 0.007 0.000 1.142 17 W HN 0.316 nan 8.180 nan 0.000 0.512 18 N N 0.060 118.731 118.700 -0.049 0.000 2.512 18 N HA -0.075 4.666 4.740 0.002 0.000 0.183 18 N C 1.260 176.249 175.510 -0.868 0.000 1.073 18 N CA 1.061 53.895 53.050 -0.359 0.000 0.911 18 N CB -0.306 38.067 38.487 -0.191 0.000 0.964 18 N HN 0.433 nan 8.380 nan 0.000 0.447 19 R N -0.905 119.184 120.500 -0.685 0.000 2.509 19 R HA 0.102 4.443 4.340 0.002 0.000 0.300 19 R C -0.531 175.545 176.300 -0.374 0.000 0.985 19 R CA -0.373 55.282 56.100 -0.741 0.000 1.092 19 R CB -0.393 29.723 30.300 -0.306 0.000 1.237 19 R HN -0.034 nan 8.270 nan 0.000 0.546 20 W N 1.238 122.587 121.300 0.080 0.000 4.949 20 W HA -0.197 4.464 4.660 0.001 0.000 0.380 20 W C -0.814 175.686 176.519 -0.031 0.000 1.446 20 W CA 0.521 57.908 57.345 0.070 0.000 0.869 20 W CB -2.345 27.168 29.460 0.088 0.000 2.591 20 W HN 0.358 nan 8.180 nan 0.000 1.398 21 D N 0.969 121.357 120.400 -0.020 0.000 2.458 21 D HA 0.393 5.034 4.640 0.002 0.000 0.258 21 D C 1.117 177.269 176.300 -0.247 0.000 1.134 21 D CA -0.288 53.654 54.000 -0.096 0.000 0.915 21 D CB 0.095 40.838 40.800 -0.095 0.000 1.028 21 D HN 0.058 nan 8.370 nan 0.000 0.508 22 L N 1.695 122.756 121.223 -0.269 0.000 2.131 22 L HA -0.143 4.198 4.340 0.002 0.000 0.210 22 L C 2.403 179.037 176.870 -0.393 0.000 1.092 22 L CA 1.211 55.799 54.840 -0.420 0.000 0.759 22 L CB -0.518 41.348 42.059 -0.322 0.000 0.903 22 L HN 0.379 nan 8.230 nan 0.000 0.435 23 S N 0.099 115.630 115.700 -0.282 0.000 2.399 23 S HA -0.140 4.332 4.470 0.002 0.000 0.231 23 S C 2.003 176.428 174.600 -0.292 0.000 1.022 23 S CA 1.102 59.139 58.200 -0.272 0.000 0.983 23 S CB -0.912 62.177 63.200 -0.185 0.000 0.803 23 S HN 0.440 nan 8.310 nan 0.000 0.480 24 G N 0.732 109.383 108.800 -0.248 0.000 2.598 24 G HA2 0.127 4.088 3.960 0.002 0.000 0.215 24 G HA3 0.127 4.088 3.960 0.002 0.000 0.215 24 G C 1.230 176.033 174.900 -0.161 0.000 1.131 24 G CA 0.713 45.698 45.100 -0.193 0.000 0.785 24 G HN 0.602 nan 8.290 nan 0.000 0.539 25 I N -0.104 120.295 120.570 -0.285 0.000 2.512 25 I HA 0.149 4.320 4.170 0.002 0.000 0.247 25 I C 2.363 178.196 176.117 -0.474 0.000 1.094 25 I CA 0.255 61.415 61.300 -0.234 0.000 1.427 25 I CB -0.027 37.743 38.000 -0.384 0.000 1.149 25 I HN 0.020 nan 8.210 nan 0.000 0.438 26 I N 1.683 121.758 120.570 -0.824 0.000 2.454 26 I HA -0.271 3.900 4.170 0.002 0.000 0.254 26 I C 2.443 178.149 176.117 -0.686 0.000 1.156 26 I CA 1.239 61.755 61.300 -1.307 0.000 1.433 26 I CB -0.409 36.967 38.000 -1.039 0.000 1.082 26 I HN 0.290 nan 8.210 nan 0.000 0.432 27 K N 0.267 120.382 120.400 -0.476 0.000 2.280 27 K HA -0.190 4.131 4.320 0.002 0.000 0.202 27 K C 1.487 177.900 176.600 -0.312 0.000 1.047 27 K CA 1.418 57.482 56.287 -0.372 0.000 0.942 27 K CB -0.372 31.879 32.500 -0.416 0.000 0.739 27 K HN 0.433 nan 8.250 nan 0.000 0.457 28 H N -0.731 118.321 119.070 -0.030 0.000 2.539 28 H HA 0.059 4.616 4.556 0.001 0.000 0.267 28 H C -0.183 175.298 175.328 0.256 0.000 0.982 28 H CA -0.002 56.124 56.048 0.130 0.000 1.146 28 H CB -0.036 29.836 29.762 0.183 0.000 1.382 28 H HN 0.188 nan 8.280 nan 0.000 0.577 29 W N 2.879 124.209 121.300 0.050 0.000 2.238 29 W HA 0.160 4.821 4.660 0.003 0.000 0.321 29 W C 0.918 177.422 176.519 -0.024 0.000 1.293 29 W CA -1.230 56.109 57.345 -0.011 0.000 1.204 29 W CB 0.320 29.771 29.460 -0.014 0.000 1.167 29 W HN -0.034 nan 8.180 nan 0.000 0.553 30 S N 3.322 119.106 115.700 0.140 0.000 2.572 30 S HA 0.160 4.631 4.470 0.002 0.000 0.279 30 S C -1.480 173.159 174.600 0.065 0.000 1.341 30 S CA -0.852 57.388 58.200 0.067 0.000 1.043 30 S CB 1.290 64.488 63.200 -0.003 0.000 0.887 30 S HN 0.272 nan 8.310 nan 0.000 0.516 31 P HA -0.023 nan 4.420 nan 0.000 0.219 31 P C 0.201 177.502 177.300 0.001 0.000 1.146 31 P CA 1.066 64.190 63.100 0.040 0.000 0.808 31 P CB -0.032 31.685 31.700 0.028 0.000 0.779 32 D N -0.979 119.404 120.400 -0.028 0.000 2.358 32 D HA 0.098 4.739 4.640 0.002 0.000 0.224 32 D C 0.844 177.059 176.300 -0.142 0.000 1.123 32 D CA -0.325 53.635 54.000 -0.065 0.000 0.833 32 D CB -0.150 40.623 40.800 -0.046 0.000 0.946 32 D HN 0.237 nan 8.370 nan 0.000 0.505 33 I N 1.265 121.719 120.570 -0.194 0.000 2.815 33 I HA -0.105 4.066 4.170 0.002 0.000 0.291 33 I C -0.518 175.287 176.117 -0.520 0.000 1.209 33 I CA 0.290 61.347 61.300 -0.403 0.000 1.431 33 I CB 0.600 38.256 38.000 -0.573 0.000 1.351 33 I HN -0.329 nan 8.210 nan 0.000 0.585 34 V N 7.338 126.861 119.914 -0.652 0.000 2.540 34 V HA 0.427 4.548 4.120 0.002 0.000 0.302 34 V C -0.350 175.092 176.094 -1.085 0.000 1.035 34 V CA -0.718 61.127 62.300 -0.760 0.000 0.873 34 V CB 1.553 32.994 31.823 -0.636 0.000 0.992 34 V HN 0.623 nan 8.190 nan 0.000 0.428 35 H N 3.777 122.383 119.070 -0.773 0.000 2.472 35 H HA 0.588 5.144 4.556 -0.001 0.000 0.338 35 H C -1.546 173.353 175.328 -0.715 0.000 1.133 35 H CA -0.291 55.379 56.048 -0.629 0.000 1.216 35 H CB 1.901 31.413 29.762 -0.417 0.000 1.497 35 H HN 0.587 nan 8.280 nan 0.000 0.500 36 Y N 0.075 120.323 120.300 -0.087 0.000 2.442 36 Y HA 0.328 4.879 4.550 0.002 0.000 0.344 36 Y C 0.180 176.148 175.900 0.114 0.000 0.976 36 Y CA -0.677 57.419 58.100 -0.007 0.000 1.040 36 Y CB 2.327 40.770 38.460 -0.027 0.000 1.228 36 Y HN 0.455 nan 8.280 nan 0.000 0.451 37 S N 1.774 117.628 115.700 0.257 0.000 2.575 37 S HA 0.390 4.861 4.470 0.002 0.000 0.278 37 S C -0.689 174.010 174.600 0.166 0.000 1.139 37 S CA -0.632 57.692 58.200 0.207 0.000 0.954 37 S CB 0.580 63.871 63.200 0.153 0.000 1.054 37 S HN 0.834 nan 8.310 nan 0.000 0.483 38 E N 2.585 122.875 120.200 0.149 0.000 2.586 38 E HA -0.216 4.136 4.350 0.002 0.000 0.259 38 E C -0.619 176.050 176.600 0.114 0.000 1.107 38 E CA 0.715 57.181 56.400 0.109 0.000 0.754 38 E CB -1.279 28.470 29.700 0.080 0.000 1.335 38 E HN 0.803 nan 8.360 nan 0.000 0.411 39 D N -2.199 118.295 120.400 0.158 0.000 3.028 39 D HA -0.167 4.474 4.640 0.002 0.000 0.207 39 D C -0.417 175.989 176.300 0.177 0.000 1.100 39 D CA 1.581 55.671 54.000 0.151 0.000 0.995 39 D CB -1.621 39.229 40.800 0.083 0.000 1.108 39 D HN 0.552 nan 8.370 nan 0.000 0.421 40 N N 0.665 119.476 118.700 0.185 0.000 2.362 40 N HA 0.317 5.058 4.740 0.002 0.000 0.298 40 N C -0.253 175.361 175.510 0.174 0.000 1.048 40 N CA -0.701 52.444 53.050 0.158 0.000 0.858 40 N CB 1.934 40.478 38.487 0.095 0.000 1.218 40 N HN 0.082 nan 8.380 nan 0.000 0.488 41 E N 1.446 121.721 120.200 0.126 0.000 2.413 41 E HA 0.095 4.446 4.350 0.002 0.000 0.263 41 E C -1.132 175.445 176.600 -0.038 0.000 1.015 41 E CA -0.128 56.252 56.400 -0.032 0.000 0.916 41 E CB 0.543 30.195 29.700 -0.079 0.000 0.947 41 E HN 0.186 nan 8.360 nan 0.000 0.440 42 V N 4.473 124.338 119.914 -0.082 0.000 2.531 42 V HA 0.170 4.291 4.120 0.002 0.000 0.301 42 V C -0.091 175.963 176.094 -0.066 0.000 1.034 42 V CA -0.740 61.528 62.300 -0.053 0.000 0.865 42 V CB 1.601 33.399 31.823 -0.042 0.000 0.995 42 V HN 0.856 nan 8.190 nan 0.000 0.424 43 S N 3.274 118.944 115.700 -0.049 0.000 2.579 43 S HA 0.113 4.585 4.470 0.002 0.000 0.275 43 S C 1.307 175.886 174.600 -0.036 0.000 1.345 43 S CA 0.210 58.392 58.200 -0.030 0.000 1.031 43 S CB 1.175 64.364 63.200 -0.018 0.000 0.892 43 S HN 0.661 nan 8.310 nan 0.000 0.529 44 S N 2.233 117.952 115.700 0.031 0.000 2.370 44 S HA -0.119 4.352 4.470 0.002 0.000 0.226 44 S C 2.301 176.936 174.600 0.060 0.000 1.033 44 S CA 1.273 59.508 58.200 0.058 0.000 1.011 44 S CB -1.079 62.248 63.200 0.212 0.000 0.852 44 S HN 0.937 nan 8.310 nan 0.000 0.457 45 A N 1.948 124.795 122.820 0.046 0.000 1.883 45 A HA -0.195 4.126 4.320 0.002 0.000 0.217 45 A C 1.849 179.444 177.584 0.018 0.000 1.186 45 A CA 1.930 53.988 52.037 0.036 0.000 0.624 45 A CB -0.756 18.258 19.000 0.023 0.000 0.822 45 A HN 0.378 nan 8.150 nan 0.000 0.444 46 D N -1.187 119.209 120.400 -0.006 0.000 2.144 46 D HA -0.117 4.525 4.640 0.002 0.000 0.200 46 D C 1.824 178.114 176.300 -0.017 0.000 0.978 46 D CA 1.564 55.557 54.000 -0.011 0.000 0.833 46 D CB -0.345 40.443 40.800 -0.020 0.000 0.961 46 D HN 0.380 nan 8.370 nan 0.000 0.470 47 M N 0.441 119.993 119.600 -0.080 0.000 2.086 47 M HA -0.123 4.358 4.480 0.002 0.000 0.261 47 M C 1.921 178.252 176.300 0.051 0.000 1.067 47 M CA 1.202 56.439 55.300 -0.106 0.000 1.116 47 M CB -0.413 31.901 32.600 -0.476 0.000 1.348 47 M HN -0.156 nan 8.290 nan 0.000 0.407 48 V N 0.106 120.073 119.914 0.088 0.000 2.407 48 V HA -0.294 3.828 4.120 0.002 0.000 0.248 48 V C 2.257 178.396 176.094 0.076 0.000 1.055 48 V CA 1.883 64.240 62.300 0.095 0.000 1.049 48 V CB -0.830 31.032 31.823 0.063 0.000 0.662 48 V HN 0.483 nan 8.190 nan 0.000 0.455 49 K N -0.191 120.246 120.400 0.060 0.000 2.063 49 K HA -0.137 4.184 4.320 0.002 0.000 0.208 49 K C 2.086 178.743 176.600 0.095 0.000 1.048 49 K CA 1.395 57.718 56.287 0.061 0.000 0.928 49 K CB -0.306 32.217 32.500 0.039 0.000 0.713 49 K HN 0.365 nan 8.250 nan 0.000 0.442 50 L N 0.287 121.574 121.223 0.106 0.000 2.056 50 L HA -0.168 4.173 4.340 0.002 0.000 0.207 50 L C 2.470 179.479 176.870 0.231 0.000 1.078 50 L CA 1.139 56.069 54.840 0.150 0.000 0.749 50 L CB -0.304 41.830 42.059 0.126 0.000 0.901 50 L HN 0.232 nan 8.230 nan 0.000 0.433 51 M N -0.677 119.077 119.600 0.256 0.000 2.086 51 M HA -0.209 4.272 4.480 0.002 0.000 0.261 51 M C 2.148 178.643 176.300 0.325 0.000 1.067 51 M CA 1.765 57.306 55.300 0.401 0.000 1.116 51 M CB -0.404 32.398 32.600 0.338 0.000 1.348 51 M HN 0.153 nan 8.290 nan 0.000 0.407 52 E N 0.162 120.474 120.200 0.187 0.000 2.058 52 E HA -0.156 4.195 4.350 0.002 0.000 0.194 52 E C 2.164 178.860 176.600 0.160 0.000 0.997 52 E CA 1.251 57.734 56.400 0.139 0.000 0.801 52 E CB -0.408 29.338 29.700 0.077 0.000 0.746 52 E HN 0.642 nan 8.360 nan 0.000 0.450 53 G N 0.658 109.560 108.800 0.169 0.000 2.418 53 G HA2 -0.239 3.723 3.960 0.002 0.000 0.217 53 G HA3 -0.239 3.723 3.960 0.002 0.000 0.217 53 G C 1.574 176.624 174.900 0.249 0.000 1.158 53 G CA 0.781 45.991 45.100 0.184 0.000 0.771 53 G HN 0.387 nan 8.290 nan 0.000 0.545 54 G N 0.727 109.713 108.800 0.311 0.000 2.418 54 G HA2 -0.149 3.812 3.960 0.002 0.000 0.217 54 G HA3 -0.149 3.812 3.960 0.002 0.000 0.217 54 G C 1.719 176.811 174.900 0.321 0.000 1.158 54 G CA 0.959 46.254 45.100 0.326 0.000 0.771 54 G HN 0.354 nan 8.290 nan 0.000 0.545 55 L N 0.551 121.974 121.223 0.334 0.000 2.083 55 L HA 0.075 4.416 4.340 0.002 0.000 0.209 55 L C 2.717 179.664 176.870 0.129 0.000 1.083 55 L CA 1.725 56.744 54.840 0.298 0.000 0.752 55 L CB -0.418 41.832 42.059 0.318 0.000 0.899 55 L HN 0.162 nan 8.230 nan 0.000 0.433 56 K N -1.142 119.309 120.400 0.086 0.000 2.057 56 K HA -0.049 4.272 4.320 0.002 0.000 0.206 56 K C 2.036 178.588 176.600 -0.080 0.000 1.050 56 K CA 1.214 57.505 56.287 0.007 0.000 0.935 56 K CB -0.276 32.238 32.500 0.023 0.000 0.715 56 K HN 0.398 nan 8.250 nan 0.000 0.439 57 A N 0.560 123.285 122.820 -0.158 0.000 1.968 57 A HA -0.026 4.295 4.320 0.002 0.000 0.217 57 A C 0.547 177.655 177.584 -0.794 0.000 1.169 57 A CA 0.969 52.692 52.037 -0.523 0.000 0.638 57 A CB -0.001 18.526 19.000 -0.789 0.000 0.812 57 A HN 0.208 nan 8.150 nan 0.000 0.446 58 F N -0.690 119.281 119.950 0.036 0.000 2.584 58 F HA 0.323 4.851 4.527 0.001 0.000 0.328 58 F C -1.936 173.875 175.800 0.019 0.000 1.407 58 F CA -2.332 55.700 58.000 0.054 0.000 1.145 58 F CB 1.252 40.322 39.000 0.116 0.000 1.440 58 F HN 0.055 nan 8.300 nan 0.000 0.580 59 P HA -0.114 nan 4.420 nan 0.000 0.226 59 P C 0.567 177.578 177.300 -0.482 0.000 1.153 59 P CA 1.259 64.240 63.100 -0.198 0.000 0.777 59 P CB 0.220 31.785 31.700 -0.224 0.000 0.794 60 D N -0.372 119.912 120.400 -0.193 0.000 2.424 60 D HA 0.054 4.696 4.640 0.002 0.000 0.220 60 D C 0.739 177.222 176.300 0.305 0.000 1.150 60 D CA -0.608 53.336 54.000 -0.094 0.000 0.831 60 D CB -1.123 39.664 40.800 -0.021 0.000 0.981 60 D HN 0.093 nan 8.370 nan 0.000 0.500 61 L N -1.091 120.347 121.223 0.360 0.000 2.514 61 L HA 0.304 4.645 4.340 0.002 0.000 0.280 61 L C -0.111 176.948 176.870 0.316 0.000 1.223 61 L CA 0.444 55.447 54.840 0.272 0.000 0.864 61 L CB 0.275 42.459 42.059 0.209 0.000 1.118 61 L HN -0.155 nan 8.230 nan 0.000 0.494 62 Q N 2.948 122.775 119.800 0.045 0.000 2.347 62 Q HA 0.561 4.902 4.340 0.002 0.000 0.271 62 Q C -1.439 174.468 176.000 -0.156 0.000 1.064 62 Q CA -0.691 55.103 55.803 -0.014 0.000 0.800 62 Q CB 2.514 31.255 28.738 0.005 0.000 1.304 62 Q HN 0.595 nan 8.270 nan 0.000 0.438 63 L N 1.625 122.765 121.223 -0.138 0.000 2.282 63 L HA 0.361 4.703 4.340 0.002 0.000 0.288 63 L C 0.253 177.053 176.870 -0.116 0.000 1.033 63 L CA 0.055 54.788 54.840 -0.179 0.000 0.807 63 L CB 1.178 43.149 42.059 -0.146 0.000 1.209 63 L HN 0.537 nan 8.230 nan 0.000 0.423 64 E N 2.715 122.838 120.200 -0.127 0.000 2.113 64 E HA 0.379 4.730 4.350 0.002 0.000 0.273 64 E C -1.269 175.298 176.600 -0.056 0.000 0.924 64 E CA -0.703 55.651 56.400 -0.077 0.000 0.764 64 E CB 1.413 31.069 29.700 -0.074 0.000 1.104 64 E HN 0.342 nan 8.360 nan 0.000 0.406 65 V N 6.765 126.661 119.914 -0.030 0.000 2.415 65 V HA 0.026 4.147 4.120 0.002 0.000 0.267 65 V C 1.120 177.210 176.094 -0.007 0.000 1.042 65 V CA -0.147 62.146 62.300 -0.011 0.000 1.000 65 V CB 0.732 32.559 31.823 0.006 0.000 1.015 65 V HN 0.656 nan 8.190 nan 0.000 0.478 66 K N 2.844 123.242 120.400 -0.003 0.000 2.186 66 K HA 0.089 4.411 4.320 0.002 0.000 0.202 66 K C 0.834 177.434 176.600 0.001 0.000 1.052 66 K CA 0.815 57.102 56.287 -0.000 0.000 0.965 66 K CB 0.191 32.694 32.500 0.006 0.000 0.746 66 K HN 0.789 nan 8.250 nan 0.000 0.457 67 S N -0.602 115.102 115.700 0.006 0.000 2.547 67 S HA 0.633 5.104 4.470 0.002 0.000 0.270 67 S C -1.055 173.554 174.600 0.015 0.000 1.150 67 S CA -1.021 57.183 58.200 0.007 0.000 0.850 67 S CB 1.691 64.893 63.200 0.003 0.000 1.118 67 S HN 0.124 nan 8.310 nan 0.000 0.461 68 I N 2.276 122.855 120.570 0.014 0.000 2.619 68 I HA 0.708 4.879 4.170 0.002 0.000 0.292 68 I C -1.448 174.679 176.117 0.016 0.000 1.100 68 I CA -0.979 60.334 61.300 0.023 0.000 1.043 68 I CB 1.994 40.010 38.000 0.027 0.000 1.239 68 I HN 1.004 nan 8.210 nan 0.000 0.420 69 M N 7.058 126.671 119.600 0.022 0.000 2.433 69 M HA 0.816 5.297 4.480 0.002 0.000 0.290 69 M C -2.018 174.296 176.300 0.023 0.000 1.173 69 M CA -0.407 54.902 55.300 0.014 0.000 0.905 69 M CB 2.192 34.795 32.600 0.005 0.000 1.692 69 M HN 0.699 nan 8.290 nan 0.000 0.462 70 A N 3.163 125.992 122.820 0.015 0.000 2.449 70 A HA 0.826 5.147 4.320 0.002 0.000 0.302 70 A C -1.576 176.015 177.584 0.012 0.000 1.048 70 A CA -0.465 51.585 52.037 0.021 0.000 0.708 70 A CB 1.931 20.937 19.000 0.011 0.000 1.274 70 A HN 0.875 nan 8.150 nan 0.000 0.410 71 E N 1.400 121.612 120.200 0.019 0.000 2.352 71 E HA 0.450 4.801 4.350 0.002 0.000 0.280 71 E C -0.278 176.336 176.600 0.024 0.000 0.930 71 E CA -0.353 56.053 56.400 0.011 0.000 0.765 71 E CB 1.159 30.858 29.700 -0.002 0.000 1.219 71 E HN 0.856 nan 8.360 nan 0.000 0.434 72 E N 1.111 121.323 120.200 0.019 0.000 3.304 72 E HA -0.313 4.038 4.350 0.002 0.000 0.365 72 E C -0.176 176.456 176.600 0.054 0.000 1.512 72 E CA 1.861 58.280 56.400 0.031 0.000 1.642 72 E CB -0.794 28.924 29.700 0.031 0.000 1.738 72 E HN 0.801 nan 8.360 nan 0.000 0.483 73 D N 1.706 122.158 120.400 0.087 0.000 2.342 73 D HA 0.120 4.762 4.640 0.002 0.000 0.221 73 D C 0.230 176.671 176.300 0.235 0.000 1.101 73 D CA 0.311 54.399 54.000 0.147 0.000 0.837 73 D CB 0.052 40.945 40.800 0.156 0.000 0.938 73 D HN 0.133 nan 8.370 nan 0.000 0.508 74 R N -0.271 120.336 120.500 0.178 0.000 2.778 74 R HA 0.746 5.087 4.340 0.002 0.000 0.277 74 R C -1.037 175.373 176.300 0.184 0.000 0.977 74 R CA -1.044 55.183 56.100 0.212 0.000 0.950 74 R CB 2.704 33.076 30.300 0.120 0.000 1.165 74 R HN -0.130 nan 8.270 nan 0.000 0.474 75 V N 0.723 120.774 119.914 0.229 0.000 2.760 75 V HA 0.664 4.785 4.120 0.002 0.000 0.309 75 V C -0.845 175.336 176.094 0.144 0.000 1.077 75 V CA -0.905 61.498 62.300 0.173 0.000 0.910 75 V CB 1.927 33.886 31.823 0.226 0.000 1.008 75 V HN 0.943 nan 8.190 nan 0.000 0.424 76 A N 4.681 127.554 122.820 0.087 0.000 2.371 76 A HA 0.992 5.314 4.320 0.002 0.000 0.311 76 A C -1.469 176.153 177.584 0.062 0.000 1.068 76 A CA -0.490 51.587 52.037 0.065 0.000 0.744 76 A CB 1.325 20.339 19.000 0.023 0.000 1.239 76 A HN 0.711 nan 8.150 nan 0.000 0.435 77 L N 1.561 122.825 121.223 0.068 0.000 2.381 77 L HA 0.601 4.942 4.340 0.002 0.000 0.274 77 L C 0.246 177.145 176.870 0.049 0.000 0.988 77 L CA -0.262 54.615 54.840 0.061 0.000 0.824 77 L CB 1.937 44.045 42.059 0.082 0.000 1.263 77 L HN 0.806 nan 8.230 nan 0.000 0.410 78 R N 3.667 124.187 120.500 0.033 0.000 2.229 78 R HA 0.762 5.103 4.340 0.002 0.000 0.328 78 R C -1.236 175.077 176.300 0.022 0.000 1.009 78 R CA -0.225 55.893 56.100 0.030 0.000 0.864 78 R CB 0.569 30.881 30.300 0.021 0.000 1.085 78 R HN 0.667 nan 8.270 nan 0.000 0.453 79 I N 2.774 123.353 120.570 0.017 0.000 2.545 79 I HA 0.271 4.442 4.170 0.002 0.000 0.292 79 I C -0.478 175.601 176.117 -0.064 0.000 1.040 79 I CA -0.783 60.498 61.300 -0.032 0.000 1.068 79 I CB 2.749 40.715 38.000 -0.058 0.000 1.251 79 I HN 0.564 nan 8.210 nan 0.000 0.424 80 T N 4.976 119.460 114.554 -0.116 0.000 2.779 80 T HA 0.481 4.833 4.350 0.002 0.000 0.280 80 T C -0.324 174.118 174.700 -0.430 0.000 0.987 80 T CA -0.448 61.508 62.100 -0.240 0.000 0.966 80 T CB 1.572 70.381 68.868 -0.098 0.000 0.933 80 T HN 0.156 nan 8.240 nan 0.000 0.442 81 V N 4.289 123.744 119.914 -0.765 0.000 2.427 81 V HA 0.677 4.798 4.120 0.002 0.000 0.286 81 V C 0.544 176.122 176.094 -0.860 0.000 1.034 81 V CA -0.784 60.931 62.300 -0.974 0.000 0.893 81 V CB 1.505 32.243 31.823 -1.810 0.000 0.982 81 V HN 1.092 nan 8.190 nan 0.000 0.452 82 T N 1.466 115.688 114.554 -0.553 0.000 2.893 82 T HA 0.945 5.297 4.350 0.002 0.000 0.291 82 T C -0.508 174.047 174.700 -0.242 0.000 1.028 82 T CA -0.284 61.602 62.100 -0.358 0.000 0.995 82 T CB 2.178 70.927 68.868 -0.198 0.000 1.051 82 T HN 1.348 nan 8.240 nan 0.000 0.470 83 A N 1.516 124.255 122.820 -0.135 0.000 2.540 83 A HA 0.796 5.117 4.320 0.002 0.000 0.291 83 A C -0.626 177.027 177.584 0.115 0.000 1.083 83 A CA -1.054 50.996 52.037 0.022 0.000 0.650 83 A CB 0.961 20.003 19.000 0.069 0.000 1.292 83 A HN 0.903 nan 8.150 nan 0.000 0.435 84 T N 0.852 115.524 114.554 0.197 0.000 2.823 84 T HA 0.421 4.772 4.350 0.002 0.000 0.279 84 T C -0.271 174.654 174.700 0.376 0.000 0.998 84 T CA -0.104 62.126 62.100 0.216 0.000 0.994 84 T CB 0.694 69.631 68.868 0.115 0.000 0.960 84 T HN 0.603 nan 8.240 nan 0.000 0.448 85 H N 3.084 122.310 119.070 0.260 0.000 3.157 85 H HA 0.125 4.682 4.556 0.002 0.000 0.260 85 H C 0.648 175.982 175.328 0.009 0.000 1.232 85 H CA -0.100 56.060 56.048 0.187 0.000 1.488 85 H CB 0.322 30.226 29.762 0.237 0.000 1.548 85 H HN 0.651 nan 8.280 nan 0.000 0.487 86 Q N 3.079 122.809 119.800 -0.117 0.000 2.280 86 Q HA 0.204 4.545 4.340 0.002 0.000 0.228 86 Q C 0.587 176.447 176.000 -0.234 0.000 0.857 86 Q CA -0.030 55.666 55.803 -0.179 0.000 0.939 86 Q CB 1.774 30.455 28.738 -0.096 0.000 1.114 86 Q HN 0.649 nan 8.270 nan 0.000 0.514 87 G N 0.616 109.253 108.800 -0.270 0.000 2.533 87 G HA2 0.230 4.191 3.960 0.002 0.000 0.304 87 G HA3 0.230 4.191 3.960 0.002 0.000 0.304 87 G C -0.988 173.832 174.900 -0.133 0.000 1.263 87 G CA -0.448 44.535 45.100 -0.194 0.000 0.964 87 G HN -0.076 nan 8.290 nan 0.000 0.479 88 E N 0.079 120.252 120.200 -0.046 0.000 2.608 88 E HA 0.037 4.389 4.350 0.002 0.000 0.259 88 E C -1.670 175.049 176.600 0.199 0.000 0.951 88 E CA 0.321 56.763 56.400 0.070 0.000 0.945 88 E CB 0.467 30.180 29.700 0.022 0.000 0.916 88 E HN 0.166 nan 8.360 nan 0.000 0.477 89 F N 4.898 124.898 119.950 0.084 0.000 2.588 89 F HA 0.233 4.761 4.527 0.002 0.000 0.318 89 F C 0.123 175.924 175.800 0.002 0.000 1.155 89 F CA -0.534 57.462 58.000 -0.007 0.000 0.967 89 F CB 0.811 39.746 39.000 -0.107 0.000 1.236 89 F HN 0.648 nan 8.300 nan 0.000 0.455 90 M N 5.132 124.401 119.600 -0.551 0.000 2.302 90 M HA -0.227 4.254 4.480 0.002 0.000 0.200 90 M C 1.089 177.306 176.300 -0.138 0.000 0.366 90 M CA 1.363 56.437 55.300 -0.376 0.000 0.440 90 M CB -1.795 30.584 32.600 -0.369 0.000 1.475 90 M HN 1.260 nan 8.290 nan 0.000 0.905 91 G N -1.366 107.383 108.800 -0.086 0.000 2.184 91 G HA2 -0.247 3.714 3.960 0.002 0.000 0.264 91 G HA3 -0.247 3.714 3.960 0.002 0.000 0.264 91 G C -0.055 174.857 174.900 0.020 0.000 0.975 91 G CA 0.172 45.255 45.100 -0.029 0.000 0.642 91 G HN 0.602 nan 8.290 nan 0.000 0.536 92 V N 2.331 122.286 119.914 0.069 0.000 2.383 92 V HA 0.416 4.537 4.120 0.002 0.000 0.275 92 V C 0.604 176.810 176.094 0.186 0.000 1.036 92 V CA -1.011 61.370 62.300 0.134 0.000 0.889 92 V CB 1.659 33.589 31.823 0.177 0.000 0.985 92 V HN 0.336 nan 8.190 nan 0.000 0.459 93 Q N 5.956 125.813 119.800 0.097 0.000 2.395 93 Q HA 0.212 4.554 4.340 0.002 0.000 0.271 93 Q C -2.225 173.729 176.000 -0.076 0.000 1.026 93 Q CA -1.651 54.160 55.803 0.013 0.000 0.900 93 Q CB 0.399 29.132 28.738 -0.008 0.000 1.266 93 Q HN 0.457 nan 8.270 nan 0.000 0.430 94 P HA -0.022 nan 4.420 nan 0.000 0.268 94 P C 0.336 177.450 177.300 -0.309 0.000 1.204 94 P CA 0.312 62.988 63.100 -0.706 0.000 0.768 94 P CB 0.471 31.870 31.700 -0.501 0.000 0.842 95 T N -1.787 112.644 114.554 -0.206 0.000 3.014 95 T HA 0.260 4.611 4.350 0.002 0.000 0.250 95 T C 1.383 176.089 174.700 0.009 0.000 1.060 95 T CA 0.641 62.746 62.100 0.009 0.000 1.040 95 T CB -0.625 68.333 68.868 0.152 0.000 0.971 95 T HN 0.594 nan 8.240 nan 0.000 0.497 96 G N 1.433 110.227 108.800 -0.010 0.000 2.162 96 G HA2 -0.268 3.693 3.960 0.002 0.000 0.260 96 G HA3 -0.268 3.693 3.960 0.002 0.000 0.260 96 G C -0.103 174.845 174.900 0.080 0.000 0.976 96 G CA 0.188 45.303 45.100 0.025 0.000 0.655 96 G HN 0.683 nan 8.290 nan 0.000 0.533 97 Q N 0.087 119.967 119.800 0.133 0.000 2.373 97 Q HA 0.371 4.712 4.340 0.002 0.000 0.255 97 Q C 0.649 176.736 176.000 0.146 0.000 0.980 97 Q CA -0.489 55.393 55.803 0.132 0.000 0.882 97 Q CB 0.536 29.365 28.738 0.152 0.000 1.249 97 Q HN 0.201 nan 8.270 nan 0.000 0.438 98 R N 1.144 121.703 120.500 0.098 0.000 2.491 98 R HA 0.207 4.548 4.340 0.002 0.000 0.283 98 R C -0.143 176.202 176.300 0.076 0.000 1.072 98 R CA 0.009 56.158 56.100 0.081 0.000 1.048 98 R CB 0.153 30.480 30.300 0.045 0.000 0.983 98 R HN 0.506 nan 8.270 nan 0.000 0.450 99 V N -1.593 118.354 119.914 0.056 0.000 3.141 99 V HA 0.866 4.987 4.120 0.002 0.000 0.312 99 V C -0.390 175.671 176.094 -0.054 0.000 1.157 99 V CA -0.876 61.439 62.300 0.024 0.000 1.041 99 V CB 2.368 34.207 31.823 0.027 0.000 1.071 99 V HN 0.892 nan 8.190 nan 0.000 0.441 100 S N 0.332 116.009 115.700 -0.039 0.000 2.570 100 S HA 0.936 5.407 4.470 0.002 0.000 0.270 100 S C -1.283 173.291 174.600 -0.043 0.000 1.149 100 S CA -0.334 57.754 58.200 -0.187 0.000 0.837 100 S CB 1.770 64.841 63.200 -0.215 0.000 1.124 100 S HN 2.285 nan 8.310 nan 0.000 0.465 101 W N -0.103 120.907 121.300 -0.482 0.000 2.961 101 W HA 0.794 5.456 4.660 0.002 0.000 0.368 101 W C -1.724 174.399 176.519 -0.659 0.000 1.213 101 W CA -0.845 56.219 57.345 -0.467 0.000 1.173 101 W CB 0.515 29.815 29.460 -0.267 0.000 1.487 101 W HN 0.799 nan 8.180 nan 0.000 0.585 102 H N 2.332 121.500 119.070 0.165 0.000 2.851 102 H HA 0.701 5.258 4.556 0.002 0.000 0.372 102 H C -0.598 174.801 175.328 0.119 0.000 1.158 102 H CA -0.750 55.320 56.048 0.037 0.000 1.159 102 H CB 2.312 32.090 29.762 0.026 0.000 1.757 102 H HN 0.609 nan 8.280 nan 0.000 0.546 103 L N -0.501 120.823 121.223 0.168 0.000 2.671 103 L HA 0.620 4.961 4.340 0.002 0.000 0.259 103 L C -1.463 175.467 176.870 0.100 0.000 1.021 103 L CA -1.016 53.914 54.840 0.150 0.000 0.871 103 L CB 1.235 43.398 42.059 0.174 0.000 1.472 103 L HN 0.354 nan 8.230 nan 0.000 0.410 104 V N 1.183 121.154 119.914 0.096 0.000 2.487 104 V HA 0.541 4.662 4.120 0.002 0.000 0.298 104 V C -0.214 175.931 176.094 0.085 0.000 1.028 104 V CA -0.426 61.918 62.300 0.073 0.000 0.860 104 V CB 1.783 33.635 31.823 0.048 0.000 0.991 104 V HN 0.794 nan 8.190 nan 0.000 0.427 105 E N 3.502 123.751 120.200 0.082 0.000 2.166 105 E HA 0.467 4.818 4.350 0.002 0.000 0.275 105 E C -0.757 175.860 176.600 0.028 0.000 0.941 105 E CA -0.417 56.012 56.400 0.049 0.000 0.784 105 E CB 2.977 32.769 29.700 0.153 0.000 1.115 105 E HN 0.725 nan 8.360 nan 0.000 0.399 106 E N 3.280 123.475 120.200 -0.008 0.000 2.210 106 E HA 0.425 4.776 4.350 0.002 0.000 0.266 106 E C -1.501 175.214 176.600 0.192 0.000 0.883 106 E CA -0.709 55.764 56.400 0.121 0.000 0.761 106 E CB 0.996 30.769 29.700 0.122 0.000 1.156 106 E HN 0.229 nan 8.360 nan 0.000 0.412 107 L N 3.451 124.806 121.223 0.219 0.000 2.386 107 L HA 0.562 4.903 4.340 0.002 0.000 0.271 107 L C -0.343 176.653 176.870 0.209 0.000 0.993 107 L CA -0.582 54.341 54.840 0.137 0.000 0.819 107 L CB 1.947 44.038 42.059 0.052 0.000 1.294 107 L HN 0.433 nan 8.230 nan 0.000 0.414 108 R N 1.561 122.121 120.500 0.099 0.000 2.494 108 R HA 0.689 5.030 4.340 0.002 0.000 0.305 108 R C -1.608 174.651 176.300 -0.068 0.000 0.959 108 R CA -0.464 55.736 56.100 0.167 0.000 0.864 108 R CB 1.016 31.484 30.300 0.280 0.000 1.159 108 R HN 0.409 nan 8.270 nan 0.000 0.446 109 F N 2.980 122.988 119.950 0.096 0.000 2.450 109 F HA 0.501 5.030 4.527 0.004 0.000 0.332 109 F C -0.281 175.556 175.800 0.061 0.000 1.093 109 F CA -0.668 57.376 58.000 0.074 0.000 1.003 109 F CB 2.185 41.226 39.000 0.069 0.000 1.151 109 F HN 0.069 nan 8.300 nan 0.000 0.474 110 V N 2.170 122.212 119.914 0.214 0.000 2.577 110 V HA 0.270 4.391 4.120 0.002 0.000 0.303 110 V C -0.874 175.312 176.094 0.154 0.000 1.042 110 V CA -1.211 61.180 62.300 0.152 0.000 0.872 110 V CB 1.637 33.513 31.823 0.088 0.000 0.998 110 V HN 0.787 nan 8.190 nan 0.000 0.423 111 D N 3.941 124.419 120.400 0.131 0.000 2.708 111 D HA -0.194 4.448 4.640 0.002 0.000 0.236 111 D C 1.345 177.733 176.300 0.147 0.000 1.146 111 D CA 1.862 55.928 54.000 0.111 0.000 0.662 111 D CB -1.054 39.796 40.800 0.083 0.000 1.059 111 D HN 1.524 nan 8.370 nan 0.000 0.428 112 G N -1.265 107.659 108.800 0.206 0.000 2.184 112 G HA2 -0.353 3.609 3.960 0.002 0.000 0.264 112 G HA3 -0.353 3.609 3.960 0.002 0.000 0.264 112 G C 0.290 175.437 174.900 0.412 0.000 0.975 112 G CA 0.791 46.046 45.100 0.259 0.000 0.642 112 G HN 0.396 nan 8.290 nan 0.000 0.536 113 K N 0.060 120.669 120.400 0.348 0.000 2.259 113 K HA 0.614 4.935 4.320 0.002 0.000 0.249 113 K C 0.133 176.755 176.600 0.036 0.000 0.942 113 K CA -0.833 55.597 56.287 0.239 0.000 0.816 113 K CB 2.534 35.126 32.500 0.152 0.000 1.155 113 K HN 0.061 nan 8.250 nan 0.000 0.428 114 V N 3.140 122.978 119.914 -0.128 0.000 2.439 114 V HA 0.002 4.123 4.120 0.002 0.000 0.271 114 V C 1.413 177.353 176.094 -0.258 0.000 1.040 114 V CA -0.095 61.959 62.300 -0.409 0.000 1.002 114 V CB 0.704 32.337 31.823 -0.315 0.000 1.000 114 V HN 0.684 nan 8.190 nan 0.000 0.477 115 V N 1.389 121.152 119.914 -0.253 0.000 3.431 115 V HA 0.413 4.534 4.120 0.002 0.000 0.253 115 V C 0.560 176.463 176.094 -0.318 0.000 1.184 115 V CA 0.453 62.622 62.300 -0.218 0.000 1.104 115 V CB -0.100 31.663 31.823 -0.101 0.000 0.799 115 V HN 0.801 nan 8.190 nan 0.000 0.462 116 E N 0.239 120.220 120.200 -0.365 0.000 2.314 116 E HA 0.513 4.864 4.350 0.002 0.000 0.272 116 E C -1.586 174.640 176.600 -0.624 0.000 0.884 116 E CA -0.567 55.487 56.400 -0.575 0.000 0.753 116 E CB 2.244 31.565 29.700 -0.632 0.000 1.213 116 E HN 0.425 nan 8.360 nan 0.000 0.432 117 H N 3.113 121.689 119.070 -0.823 0.000 2.877 117 H HA 0.271 4.828 4.556 0.001 0.000 0.347 117 H C -1.589 173.558 175.328 -0.303 0.000 1.042 117 H CA -0.513 55.280 56.048 -0.426 0.000 1.276 117 H CB 0.977 30.557 29.762 -0.303 0.000 1.681 117 H HN 0.570 nan 8.280 nan 0.000 0.521 118 W N 4.244 125.440 121.300 -0.173 0.000 2.736 118 W HA 0.240 4.903 4.660 0.004 0.000 0.335 118 W C -0.691 175.750 176.519 -0.130 0.000 1.059 118 W CA -0.653 56.693 57.345 0.002 0.000 1.226 118 W CB 2.048 31.499 29.460 -0.014 0.000 1.416 118 W HN 0.642 nan 8.180 nan 0.000 0.505 119 D N -0.300 120.266 120.400 0.276 0.000 2.527 119 D HA 0.556 5.197 4.640 0.002 0.000 0.233 119 D C -1.501 174.909 176.300 0.184 0.000 1.063 119 D CA -0.708 53.420 54.000 0.213 0.000 0.880 119 D CB 2.215 43.188 40.800 0.288 0.000 1.457 119 D HN -0.034 nan 8.370 nan 0.000 0.475 120 V N 1.809 121.807 119.914 0.141 0.000 2.380 120 V HA 0.348 4.469 4.120 0.002 0.000 0.286 120 V C -0.826 175.342 176.094 0.124 0.000 1.015 120 V CA -0.725 61.644 62.300 0.114 0.000 0.834 120 V CB 1.137 33.007 31.823 0.078 0.000 1.009 120 V HN 0.552 nan 8.190 nan 0.000 0.428 121 I N 4.006 124.650 120.570 0.125 0.000 2.362 121 I HA 0.395 4.566 4.170 0.002 0.000 0.289 121 I C -0.009 176.180 176.117 0.121 0.000 0.994 121 I CA -0.648 60.738 61.300 0.143 0.000 1.158 121 I CB 1.535 39.610 38.000 0.125 0.000 1.315 121 I HN 0.554 nan 8.210 nan 0.000 0.451 122 N N 5.933 124.731 118.700 0.164 0.000 2.500 122 N HA 0.230 4.971 4.740 0.002 0.000 0.236 122 N C 0.271 175.882 175.510 0.169 0.000 1.022 122 N CA -0.230 52.910 53.050 0.150 0.000 0.935 122 N CB 0.830 39.416 38.487 0.165 0.000 1.147 122 N HN 0.461 nan 8.380 nan 0.000 0.512 123 M N 2.343 121.983 119.600 0.067 0.000 2.494 123 M HA 0.260 4.741 4.480 0.002 0.000 0.232 123 M C 1.786 178.108 176.300 0.038 0.000 1.137 123 M CA 0.081 55.377 55.300 -0.006 0.000 1.012 123 M CB -0.129 32.399 32.600 -0.120 0.000 1.567 123 M HN 0.523 nan 8.290 nan 0.000 0.486 124 R N 0.889 121.434 120.500 0.074 0.000 2.112 124 R HA -0.188 4.153 4.340 0.002 0.000 0.242 124 R C -1.020 175.321 176.300 0.069 0.000 1.137 124 R CA 2.108 58.246 56.100 0.064 0.000 0.944 124 R CB -1.463 28.877 30.300 0.066 0.000 0.857 124 R HN 0.224 nan 8.270 nan 0.000 0.435 125 P HA -0.135 nan 4.420 nan 0.000 0.217 125 P C 1.311 178.650 177.300 0.064 0.000 1.150 125 P CA 0.818 63.974 63.100 0.094 0.000 0.832 125 P CB -0.135 31.646 31.700 0.134 0.000 0.787 126 L N -0.776 120.478 121.223 0.053 0.000 2.027 126 L HA -0.094 4.247 4.340 0.002 0.000 0.206 126 L C 2.218 179.093 176.870 0.008 0.000 1.074 126 L CA 1.720 56.561 54.840 0.001 0.000 0.745 126 L CB -1.450 40.541 42.059 -0.113 0.000 0.898 126 L HN -0.158 nan 8.230 nan 0.000 0.433 127 L N -1.597 119.634 121.223 0.013 0.000 2.079 127 L HA -0.212 4.129 4.340 0.002 0.000 0.210 127 L C 2.405 179.292 176.870 0.028 0.000 1.081 127 L CA 0.940 55.793 54.840 0.022 0.000 0.752 127 L CB -0.621 41.447 42.059 0.016 0.000 0.896 127 L HN 0.138 nan 8.230 nan 0.000 0.433 128 V N -0.547 119.386 119.914 0.033 0.000 2.358 128 V HA -0.215 3.906 4.120 0.002 0.000 0.246 128 V C 2.660 178.778 176.094 0.040 0.000 1.047 128 V CA 1.480 63.801 62.300 0.035 0.000 1.035 128 V CB -0.585 31.261 31.823 0.038 0.000 0.658 128 V HN 0.410 nan 8.190 nan 0.000 0.452 129 R N -0.044 120.482 120.500 0.043 0.000 2.092 129 R HA 0.004 4.345 4.340 0.002 0.000 0.231 129 R C 2.079 178.414 176.300 0.060 0.000 1.119 129 R CA 1.128 57.260 56.100 0.053 0.000 0.970 129 R CB -0.719 29.615 30.300 0.057 0.000 0.864 129 R HN 0.442 nan 8.270 nan 0.000 0.440 130 L N -0.288 120.962 121.223 0.045 0.000 2.552 130 L HA 0.072 4.413 4.340 0.002 0.000 0.227 130 L C 1.190 178.094 176.870 0.057 0.000 1.146 130 L CA 0.733 55.604 54.840 0.052 0.000 0.858 130 L CB -0.235 41.850 42.059 0.043 0.000 0.969 130 L HN 0.409 nan 8.230 nan 0.000 0.451 131 G N -0.389 108.438 108.800 0.046 0.000 2.141 131 G HA2 -0.251 3.710 3.960 0.002 0.000 0.242 131 G HA3 -0.251 3.710 3.960 0.002 0.000 0.242 131 G C 1.023 175.939 174.900 0.028 0.000 0.982 131 G CA 0.176 45.299 45.100 0.038 0.000 0.662 131 G HN 0.186 nan 8.290 nan 0.000 0.527 132 K N -0.642 119.773 120.400 0.025 0.000 2.305 132 K HA 0.332 4.653 4.320 0.002 0.000 0.199 132 K C 1.177 177.784 176.600 0.013 0.000 1.047 132 K CA 0.644 56.940 56.287 0.014 0.000 0.976 132 K CB 0.267 32.772 32.500 0.008 0.000 0.765 132 K HN 0.536 nan 8.250 nan 0.000 0.474 133 L N 1.478 122.712 121.223 0.018 0.000 2.371 133 L HA 0.364 4.705 4.340 0.002 0.000 0.262 133 L C -2.294 174.588 176.870 0.020 0.000 1.006 133 L CA -2.115 52.735 54.840 0.017 0.000 0.818 133 L CB 2.348 44.418 42.059 0.018 0.000 1.354 133 L HN -0.098 nan 8.230 nan 0.000 0.415 134 P HA 0.000 nan 4.420 nan 0.000 0.216 134 P CA 0.000 63.111 63.100 0.018 0.000 0.800 134 P CB 0.000 31.709 31.700 0.015 0.000 0.726